ID: ALA4862558

Max Phase: Preclinical

Molecular Formula: C37H48N5O8PS2

Molecular Weight: 785.93

Molecule Type: Unknown

Representations

Canonical SMILES:  CNS(=O)(=O)c1cccc(-c2sc(N)nc2CCOCP(=O)(N[C@@H](Cc2ccccc2)C(=O)OC(C)C)N[C@@H](Cc2ccccc2)C(=O)OC(C)C)c1

Standard InChI:  InChI=1S/C37H48N5O8PS2/c1-25(2)49-35(43)32(21-27-13-8-6-9-14-27)41-51(45,42-33(36(44)50-26(3)4)22-28-15-10-7-11-16-28)24-48-20-19-31-34(52-37(38)40-31)29-17-12-18-30(23-29)53(46,47)39-5/h6-18,23,25-26,32-33,39H,19-22,24H2,1-5H3,(H2,38,40)(H2,41,42,45)/t32-,33-/m0/s1

Standard InChI Key:  BYUWFYYWRXQLOJ-LQJZCPKCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 785.93

Molecular Weight (Monoisotopic): 785.2682

AlogP: 5.32

#Rotatable Bonds: 20

Polar Surface Area: 188.04

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.04

CX Basic pKa: 4.55

CX LogP: 4.89

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.05

Np Likeness Score: -0.64

References

1. Břehová P, Chaloupecká E, Česnek M, Skácel J, Dračínský M, Tloušťová E, Mertlíková-Kaiserová H, Soto-Velasquez MP, Watts VJ, Janeba Z..  (2021)  Acyclic nucleoside phosphonates with 2-aminothiazole base as inhibitors of bacterial and mammalian adenylate cyclases.,  222  [PMID:34102377] [10.1016/j.ejmech.2021.113581]

Source

Source(1):

• Scientific Literature